(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide

C25H26F2N2O — CID 137433638

IUPAC(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide
SMILESC=CC=C(C(/C=C\C=C)=C/C=C)/C(=C\C=C)NC(=O)/C(C=C)=C(/N=C/C=C)C(F)F
InChIInChI=1S/C25H26F2N2O/c1-7-13-17-19(14-8-2)21(15-9-3)22(16-10-4)29-25(30)20(12-6)23(24(26)27)28-18-11-5/h7-18,24H,1-6H2,(H,29,30)/b17-13-,19-14+,21-15-,22-16+,23-20+,28-18+
InChIKeySHFGXTXCKOIIAX-XLSPTGMMSA-N
MW408.49 g/mol
LogP6.10
Rot. Bonds13

About (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide

(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide (PubChem CID 137433638) has the molecular formula C25H26F2N2O and a molecular weight of 408.49 g/mol. Its IUPAC name is (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide
PubChem CID137433638
Molecular FormulaC25H26F2N2O
Molecular Weight408.49 g/mol
Exact Mass408.20
IUPAC Name(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide
SMILESC=CC=C(C(/C=C\C=C)=C/C=C)/C(=C\C=C)NC(=O)/C(C=C)=C(/N=C/C=C)C(F)F
InChIInChI=1S/C25H26F2N2O/c1-7-13-17-19(14-8-2)21(15-9-3)22(16-10-4)29-25(30)20(12-6)23(24(26)27)28-18-11-5/h7-18,24H,1-6H2,(H,29,30)/b17-13-,19-14+,21-15-,22-16+,23-20+,28-18+
InChIKeySHFGXTXCKOIIAX-XLSPTGMMSA-N
XLogP6.10
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide?
The IUPAC name of (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide (CID 137433638) is (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide.
What is the SMILES notation for (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide?
The canonical SMILES for (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide is C=CC=C(C(/C=C\C=C)=C/C=C)/C(=C\C=C)NC(=O)/C(C=C)=C(/N=C/C=C)C(F)F.
What is the InChIKey of (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide?
The InChIKey is SHFGXTXCKOIIAX-XLSPTGMMSA-N. The full InChI is InChI=1S/C25H26F2N2O/c1-7-13-17-19(14-8-2)21(15-9-3)22(16-10-4)29-25(30)20(12-6)23(24(26)27)28-18-11-5/h7-18,24H,1-6H2,(H,29,30)/b17-13-,19-14+,21-15-,22-16+,23-20+,28-18+.
What are the key properties of (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide?
(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide has a molecular weight of 408.49 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide is sourced from PubChem (CID 137433638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).